3-(3-methoxyanilino)-4-(methylamino)cyclobut-3-ene-1,2-dione

C12H12N2O3 — CID 135173403

IUPAC3-(3-methoxyanilino)-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(Nc2cccc(OC)c2)c(=O)c1=O
InChIInChI=1S/C12H12N2O3/c1-13-9-10(12(16)11(9)15)14-7-4-3-5-8(6-7)17-2/h3-6,13-14H,1-2H3
InChIKeyPSDGBTICSXWMGG-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.08
Rot. Bonds4

About 3-(3-methoxyanilino)-4-(methylamino)cyclobut-3-ene-1,2-dione

3-(3-methoxyanilino)-4-(methylamino)cyclobut-3-ene-1,2-dione (PubChem CID 135173403) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-(3-methoxyanilino)-4-(methylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3-methoxyanilino)-4-(methylamino)cyclobut-3-ene-1,2-dione
PubChem CID135173403
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-(3-methoxyanilino)-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(Nc2cccc(OC)c2)c(=O)c1=O
InChIInChI=1S/C12H12N2O3/c1-13-9-10(12(16)11(9)15)14-7-4-3-5-8(6-7)17-2/h3-6,13-14H,1-2H3
InChIKeyPSDGBTICSXWMGG-UHFFFAOYSA-N
XLogP1.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione
CID 2824412
3-(methylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione
CID 134424201
3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione
CID 2823065
1-N,2-N-bis(3-methoxyphenyl)benzene-1,2-diamine
CID 19351985
N-(4-bromophenyl)-3-methoxyaniline
CID 54467433
N-(3-methoxyphenyl)thiohydroxylamine
CID 88816374
3-(3-fluoroanilino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione
CID 22550612
5-methoxy-3-N-(3-methoxyphenyl)benzene-1,3-diamine
CID 80722123
3-(3-ethyl-4-hydroxyanilino)-4-[(3-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 11995668
3-chloro-4-(3-methoxyanilino)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 1033968
2-N-(2,4-dimethylphenyl)-4-N-(3-methoxyphenyl)-6-methyl-1,3,5-triazine-2,4-diamine
CID 10520798
2-(3-methoxyanilino)-1H-pyrimidin-6-one
CID 716132

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyanilino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3-methoxyanilino)-4-(methylamino)cyclobut-3-ene-1,2-dione (CID 135173403) is 3-(3-methoxyanilino)-4-(methylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3-methoxyanilino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3-methoxyanilino)-4-(methylamino)cyclobut-3-ene-1,2-dione is CNc1c(Nc2cccc(OC)c2)c(=O)c1=O.
What is the InChIKey of 3-(3-methoxyanilino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is PSDGBTICSXWMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-13-9-10(12(16)11(9)15)14-7-4-3-5-8(6-7)17-2/h3-6,13-14H,1-2H3.
What are the key properties of 3-(3-methoxyanilino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
3-(3-methoxyanilino)-4-(methylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 232.24 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyanilino)-4-(methylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 135173403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).